Structure and interfacial tension of a hard-rod fluid in planar confinement
File(s)
Published version
Accepted version
Author(s)
brumby, PE
wensink, HH
haslam, AJ
Jackson, G
Type
Journal Article
Abstract
The structural properties and interfacial tension of a fluid of hard-spherocylinder rod-like particles in contact with hard structureless flat walls are studied by means of Monte Carlo simulation. The calculated surface tension between the rod fluid and the substrate is characterized by a non-monotonic trend as a function of bulk concentration (density) over the range of isotropic bulk concentrations. As suggested by earlier theoretical studies, a surface-ordering scenario can be confirmed from our simulations: the local orientational order close to the wall changes from uniaxial to biaxial nematic when the bulk concentration reaches about 85% of the value at the onset of the isotropic-nematic phase transition. The surface ordering coincides with a wetting transition whereby the hard wall is wetted by a nematic film. Accurate values of the fluid-solid surface tension, the adsorption, and the average particle-wall contact distance are reported (over a broad range of densities into the dense nematic region for the first time), which may serve as a useful benchmark for future theoretical and experimental studies on confined rod fluids. The simulation data are supplemented with predictions from a second-virial density functional theory, which are in good qualitative agreement with the simulation results.
Date Issued
2017-10-24
Date Acceptance
2017-09-08
Citation
Langmuir, 2017, 33 (42), pp.11754-11770
ISSN
0743-7463
Publisher
American Chemical Society
Start Page
11754
End Page
11770
Journal / Book Title
Langmuir
Volume
33
Issue
42
Copyright Statement
This is an open access article published under a Creative Commons Attribution (CC-BY)
License, which permits unrestricted use, distribution and reproduction in any medium,
provided the author and source are cited.
License, which permits unrestricted use, distribution and reproduction in any medium,
provided the author and source are cited.
License URL
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Qatar National Research Fund
Qatar Shell Research and Technology Center QSTP LLC
Qatar Petroleum
Grant Number
EP/J014958/1
EP/E016340/1
Subaward no. M1601174
490000724
N/A
Subjects
Science & Technology
Physical Sciences
Technology
Chemistry, Multidisciplinary
Chemistry, Physical
Materials Science, Multidisciplinary
Chemistry
Materials Science
DENSITY-FUNCTIONAL THEORY
MONTE-CARLO CALCULATIONS
SURFACE-TENSION
MOLECULAR SIMULATION
CAPILLARY NEMATIZATION
PHASE-TRANSITIONS
LIQUID-CRYSTALS
BINARY-MIXTURES
COLLOIDAL RODS
CONTACT ANGLES
Chemical Physics
Publication Status
Published
Date Publish Online
2017-09-08